tert-butyl (E,3R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-9-methyl-6-oxodec-7-enoate

C41H53N3O10S — CID 147865766

About tert-butyl (E,3R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-9-methyl-6-oxodec-7-enoate

tert-butyl (E,3R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-9-methyl-6-oxodec-7-enoate (PubChem CID 147865766) has the molecular formula C41H53N3O10S and a molecular weight of 779.95 g/mol. Its IUPAC name is tert-butyl (E,3R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-9-methyl-6-oxodec-7-enoate.

Molecular Properties

• Compound Name: tert-butyl (E,3R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-9-methyl-6-oxodec-7-enoate
• PubChem CID: 147865766
• Molecular Formula: C41H53N3O10S
• Molecular Weight: 779.95 g/mol
• Exact Mass: 779.35
• IUPAC Name: tert-butyl (E,3R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-9-methyl-6-oxodec-7-enoate
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@H](CCC(=O)/C=C/C(C)C)CC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H53N3O10S/c1-8-28-22-41(28,39(49)43-55(50,51)32-14-15-32)23-35(46)34-21-31(53-37-33-16-13-30(52-7)19-26(33)17-18-42-37)24-44(34)38(48)27(20-36(47)54-40(4,5)6)10-12-29(45)11-9-25(2)3/h8-9,11,13,16-19,25,27-28,31-32,34H,1,10,12,14-15,20-24H2,2-7H3,(H,43,49)/b11-9+/t27-,28-,31-,34+,41-/m1/s1
• InChIKey: HXPXBCUJCQLCAP-HFZUFQJTSA-N
• XLogP: 5.26
• TPSA: 175.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.95
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,3R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-9-methyl-6-oxodec-7-enoate?

The IUPAC name of tert-butyl (E,3R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-9-methyl-6-oxodec-7-enoate (CID 147865766) is tert-butyl (E,3R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-9-methyl-6-oxodec-7-enoate.

What is the SMILES notation for tert-butyl (E,3R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-9-methyl-6-oxodec-7-enoate?

The canonical SMILES for tert-butyl (E,3R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-9-methyl-6-oxodec-7-enoate is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@H](CCC(=O)/C=C/C(C)C)CC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl (E,3R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-9-methyl-6-oxodec-7-enoate?

The InChIKey is HXPXBCUJCQLCAP-HFZUFQJTSA-N. The full InChI is InChI=1S/C41H53N3O10S/c1-8-28-22-41(28,39(49)43-55(50,51)32-14-15-32)23-35(46)34-21-31(53-37-33-16-13-30(52-7)19-26(33)17-18-42-37)24-44(34)38(48)27(20-36(47)54-40(4,5)6)10-12-29(45)11-9-25(2)3/h8-9,11,13,16-19,25,27-28,31-32,34H,1,10,12,14-15,20-24H2,2-7H3,(H,43,49)/b11-9+/t27-,28-,31-,34+,41-/m1/s1.

What are the key properties of tert-butyl (E,3R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-9-methyl-6-oxodec-7-enoate?

tert-butyl (E,3R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-9-methyl-6-oxodec-7-enoate has a molecular weight of 779.95 g/mol, XLogP of 5.26, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E,3R)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-9-methyl-6-oxodec-7-enoate is sourced from PubChem (CID 147865766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).